N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine

C16H24BrNO2 — CID 63937023

IUPACN-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OC1CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-12(2)10-18-11-13-9-14(17)3-4-16(13)20-15-5-7-19-8-6-15/h3-4,9,12,15,18H,5-8,10-11H2,1-2H3
InChIKeyKNDJGFRVFWIQEF-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.75
Rot. Bonds6

About N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63937023) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63937023
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc(Br)ccc1OC1CCOCC1
InChIInChI=1S/C16H24BrNO2/c1-12(2)10-18-11-13-9-14(17)3-4-16(13)20-15-5-7-19-8-6-15/h3-4,9,12,15,18H,5-8,10-11H2,1-2H3
InChIKeyKNDJGFRVFWIQEF-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-cycloheptyloxyphenyl)methyl]-2-methylpropan-1-amine
CID 82927406
N-[[5-methoxy-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63936014
N-[[5-bromo-2-(oxan-3-yloxy)phenyl]methyl]propan-2-amine
CID 107134235
2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
N-[(5-bromo-2-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 973105
N-[[5-fluoro-2-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 107695883
N-[[3-chloro-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 115954788
1-(5-bromo-2-cyclobutyloxyphenyl)-N-methoxymethanamine
CID 117460990
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056496
3-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propane-1,2-diol
CID 82850872
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxyphenyl]methyl]ethanamine
CID 64739355
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63057512

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine (CID 63937023) is N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc(Br)ccc1OC1CCOCC1.
What is the InChIKey of N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is KNDJGFRVFWIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-12(2)10-18-11-13-9-14(17)3-4-16(13)20-15-5-7-19-8-6-15/h3-4,9,12,15,18H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(oxan-4-yloxy)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63937023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).